A mixed quantum-classical semirigid vibrating rotor target approach to methane dissociation on Ni surface

Yun Xiang; Z. H. Zhang

doi:10.1063/1.1567716

A mixed quantum-classical semirigid vibrating rotor target approach to methane dissociation on Ni surface

Yun Xiang, Z. H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A QC-SVRT model is presented to study molecular reaction on solid surface in which the translational motion of molecule is treated by classical mechanics. Application of this method to methane dissociation on a locally flat Ni surface is reported. This approach should be particularly useful for studying reactions or dissociations of large molecular whose total masses are typically large.

Original language	English (US)
Pages (from-to)	8954-8959
Number of pages	6
Journal	Journal of Chemical Physics
Volume	118
Issue number	19
DOIs	https://doi.org/10.1063/1.1567716
State	Published - May 15 2003

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1567716

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abstract = "A QC-SVRT model is presented to study molecular reaction on solid surface in which the translational motion of molecule is treated by classical mechanics. Application of this method to methane dissociation on a locally flat Ni surface is reported. This approach should be particularly useful for studying reactions or dissociations of large molecular whose total masses are typically large.",

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N2 - A QC-SVRT model is presented to study molecular reaction on solid surface in which the translational motion of molecule is treated by classical mechanics. Application of this method to methane dissociation on a locally flat Ni surface is reported. This approach should be particularly useful for studying reactions or dissociations of large molecular whose total masses are typically large.

AB - A QC-SVRT model is presented to study molecular reaction on solid surface in which the translational motion of molecule is treated by classical mechanics. Application of this method to methane dissociation on a locally flat Ni surface is reported. This approach should be particularly useful for studying reactions or dissociations of large molecular whose total masses are typically large.

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A mixed quantum-classical semirigid vibrating rotor target approach to methane dissociation on Ni surface

Abstract

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